Modelling and Simulation in the Science of Micro- and Meso-Porous Materials addresses significant developments in the field of micro- and meso-porous science.
The book includes sections on Structure Modeling and Prediction, Synthesis, Nucleation and Growth, Sorption and Separation processes, Reactivity and Catalysis, and Fundamental Developments in Methodology to give a complete overview of the techniques currently utilized in this rapidly advancing field.
It thoroughly addresses the major challenges in the field of microporous materials, including the crystallization mechanism of porous materials and rational synthesis of porous materials with controllable porous structures and compositions. New applications in emerging areas are also covered, including biomass conversion, C1 chemistry, and CO2 capture.
1. Introduction - p. xv 2. Chapter 1. Structure Prediction of Microporous Materials - p. 1 3. Chapter 2. Molecular Dynamics of Hydrocarbons in Zeolites: Historical Perspective and Current Developments - p. 27 4. Chapter 3. Modeling of Diffusion in MOFs - p. 63 5. Chapter 4. Molecular Modeling of Carbon Dioxide Adsorption in Metal-Organic Frameworks - p. 99 6. Chapter 5. Theory of Zeolite Catalysis: An Introductory Account - p. 151 7. Chapter 6. Entropy Contributions to Transition State Modeling - p. 189 8. Chapter 7. Lewis Acid Catalysis by Zeolites - p. 229 9. Chapter 8. Modeling Hydrocarbon Oxidation Mechanisms Catalyzed by Microporous Materials - p. 265 10. Chapter 9. Ab Initio Modeling of Hydrogen Bond Interaction at Silica Surfaces With Focus on Silica/Drugs Systems - p. 297 11. Index - p. 329
Modelling and Simulation in the Science of Micro- and Meso-Porous Materials addresses significant developments in the field of micro- and meso-porous science.
The book includes sections on Structure Modeling and Prediction, Synthesis, Nucleation and Growth, Sorption and Separation processes, Reactivity and Catalysis, and Fundamental Developments in Methodology to give a complete overview of the techniques currently utilized in this rapidly advancing field.
It thoroughly addresses the major challenges in the field of microporous materials, including the crystallization mechanism of porous materials and rational synthesis of porous materials with controllable porous structures and compositions. New applications in emerging areas are also covered, including biomass conversion, C1 chemistry, and CO2 capture.
1. Introduction - p. xv 2. Chapter 1. Structure Prediction of Microporous Materials - p. 1 3. Chapter 2. Molecular Dynamics of Hydrocarbons in Zeolites: Historical Perspective and Current Developments - p. 27 4. Chapter 3. Modeling of Diffusion in MOFs - p. 63 5. Chapter 4. Molecular Modeling of Carbon Dioxide Adsorption in Metal-Organic Frameworks - p. 99 6. Chapter 5. Theory of Zeolite Catalysis: An Introductory Account - p. 151 7. Chapter 6. Entropy Contributions to Transition State Modeling - p. 189 8. Chapter 7. Lewis Acid Catalysis by Zeolites - p. 229 9. Chapter 8. Modeling Hydrocarbon Oxidation Mechanisms Catalyzed by Microporous Materials - p. 265 10. Chapter 9. Ab Initio Modeling of Hydrogen Bond Interaction at Silica Surfaces With Focus on Silica/Drugs Systems - p. 297 11. Index - p. 329
